N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide

C15H15FN2O4 — CID 94654315

IUPACN-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(NC[C@@H](O)COc1cccc(F)c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C15H15FN2O4/c16-12-4-1-5-14(7-12)22-10-13(19)8-17-15(20)11-3-2-6-18(21)9-11/h1-7,9,13,19H,8,10H2,(H,17,20)/t13-/m1/s1
InChIKeyQFHUDYBAJPYNLP-CYBMUJFWSA-N
MW306.29 g/mol
LogP0.63
Rot. Bonds6

About N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 94654315) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID94654315
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC NameN-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESO=C(NC[C@@H](O)COc1cccc(F)c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C15H15FN2O4/c16-12-4-1-5-14(7-12)22-10-13(19)8-17-15(20)11-3-2-6-18(21)9-11/h1-7,9,13,19H,8,10H2,(H,17,20)/t13-/m1/s1
InChIKeyQFHUDYBAJPYNLP-CYBMUJFWSA-N
XLogP0.63
TPSA85.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-fluorophenoxy)-2-hydroxypropyl]-2,3-dimethylbenzamide
CID 51089018
N-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-2-(2-fluorophenyl)acetamide
CID 94654317
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
3-(dimethylamino)-N-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]benzamide
CID 95180097
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3H-benzimidazole-5-carboxamide
CID 111110998
3-ethoxy-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 47932930
N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 30546325
N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-6-methylpyridine-3-carboxamide
CID 94677836
N-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-6-methylpyridine-3-carboxamide
CID 94677837
1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 94029464
1-amino-3-(3-fluorophenoxy)propan-2-ol
CID 16784461
3-fluoro-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-methylbenzamide
CID 111477313

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 94654315) is N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide is O=C(NC[C@@H](O)COc1cccc(F)c1)c1ccc[n+]([O-])c1.
What is the InChIKey of N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is QFHUDYBAJPYNLP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15FN2O4/c16-12-4-1-5-14(7-12)22-10-13(19)8-17-15(20)11-3-2-6-18(21)9-11/h1-7,9,13,19H,8,10H2,(H,17,20)/t13-/m1/s1.
What are the key properties of N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 306.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 94654315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).